ethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate

C15H29NO6 — CID 46212962

IUPACethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate
SMILESCCOC(=O)C(NC(C)CC1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)C
InChIInChI=1S/C15H29NO6/c1-5-21-15(20)12(8(2)3)16-9(4)6-11-14(19)13(18)10(17)7-22-11/h8-14,16-19H,5-7H2,1-4H3/t9?,10-,11?,12?,13+,14+/m1/s1
InChIKeyZSTSLMVCBJZXNT-ILYSXIGCSA-N
MW319.40 g/mol
LogP-0.58
Rot. Bonds7

About ethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate

ethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate (PubChem CID 46212962) has the molecular formula C15H29NO6 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate
PubChem CID46212962
Molecular FormulaC15H29NO6
Molecular Weight319.40 g/mol
Exact Mass319.20
IUPAC Nameethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate
SMILESCCOC(=O)C(NC(C)CC1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)C
InChIInChI=1S/C15H29NO6/c1-5-21-15(20)12(8(2)3)16-9(4)6-11-14(19)13(18)10(17)7-22-11/h8-14,16-19H,5-7H2,1-4H3/t9?,10-,11?,12?,13+,14+/m1/s1
InChIKeyZSTSLMVCBJZXNT-ILYSXIGCSA-N
XLogP-0.58
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate with MolForge

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Related Compounds

ethyl 3-(4-hydroxyphenyl)-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]propanoate
CID 46213023
ethyl 3-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butanoate
CID 58633646
ethyl (2R)-2-[chloro-[1-[(2S,3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-yl]amino]-3-hydroxypropanoate
CID 89062572
2-[2-(octylamino)propyl]oxane-3,4,5-triol
CID 75150516
2-[2-(hexadecylamino)propyl]oxane-3,4,5-triol
CID 75150480
ethyl (2R)-2-[(2S,3S,4R)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetate
CID 10856641
3-aminopropan-1-ol;(2S,3R,4S,5R)-2-[2-(3-hydroxypropylamino)propyl]oxane-3,4,5-triol;1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 159238501
(2S,3R,4S,5S)-2-ethyloxane-3,4,5-triol
CID 134180059
ethyl (2R)-3-hydroxy-2-[2-[(4S,5R)-3,4,5-trihydroxyoxan-2-yl]propanoylamino]propanoate
CID 139475538
diethyl 2,3-bis(propan-2-ylamino)butanedioate
CID 101067349
1-[(3R,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 129131488
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 21336535

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate?
The IUPAC name of ethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate (CID 46212962) is ethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate is CCOC(=O)C(NC(C)CC1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate?
The InChIKey is ZSTSLMVCBJZXNT-ILYSXIGCSA-N. The full InChI is InChI=1S/C15H29NO6/c1-5-21-15(20)12(8(2)3)16-9(4)6-11-14(19)13(18)10(17)7-22-11/h8-14,16-19H,5-7H2,1-4H3/t9?,10-,11?,12?,13+,14+/m1/s1.
What are the key properties of ethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate?
ethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate has a molecular weight of 319.40 g/mol, XLogP of -0.58, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]propan-2-ylamino]butanoate is sourced from PubChem (CID 46212962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).